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Information card for entry 2234283
Preview
| Coordinates | 2234283.cif |
|---|---|
| Structure factors | 2234283.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)dione |
|---|---|
| Formula | C24 H28 N2 O3 |
| Calculated formula | C24 H28 N2 O3 |
| SMILES | N1(C(=C(C(=O)NC1=O)CC)Cc1cc(cc(c1)C)C)COCCc1ccccc1 |
| Title of publication | 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)dione |
| Authors of publication | El-Brollosy, Nasser R.; Attia, Mohamed I.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1031 - o1032 |
| a | 8.3431 ± 0.00001 Å |
| b | 8.4776 ± 0.00001 Å |
| c | 15.9821 ± 0.0002 Å |
| α | 91.566 ± 0.0001° |
| β | 91.782 ± 0.0001° |
| γ | 109.835 ± 0.0001° |
| Cell volume | 1061.96 ± 0.013 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234283.cif 2234283.hkl |
| 181264 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/42. |
2234283.cif 2234283.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234283.cif 2234283.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234283.cif 2234283.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234283.cif 2234283.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234283.cif 2234283.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234283.cif 2234283.hkl |
| 55550 | 2012-05-05 | cif/ Adding structures of 2234283 via cif-deposit CGI script. |
2234283.cif |
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Users of the data should acknowledge the original authors of the
structural data.